NP-MRD: Showing NP-Card for Doramectin congener 2 (NP0010473)

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Record Information

Version

2.0

Created at

2021-01-05 19:58:53 UTC

Updated at

2021-07-15 17:06:11 UTC

NP-MRD ID

NP0010473

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Doramectin congener 2

Provided By

NPAtlas

Description

Doramectin congener 2 is found in Streptomyces and Streptomyces avermitilis. Based on a literature review very few articles have been published on (1'S,2S,5S,6R,10'Z,12'Z,14'S,15'S,16'Z,19'R)-6-cyclohexyl-7',15'-dihydroxy-5,6',10',14',16'-pentamethyl-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0⁴,⁹]Tricosane]-4'(9'),5',7',10',12',16'-hexaen-3'-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121323D          

 90 94  0  0  0  0            999 V2000
   -6.4305    1.6210    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087    1.2032   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546    0.0100   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.7052   -1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3172   -1.6355   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -2.6021   -0.1165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7966   -2.0216    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -3.6901   -0.1429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1402   -4.8558   -0.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -4.0230    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -4.6737    2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -3.7768    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -3.7139    0.6724 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1186   -2.4394    0.8668 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3403   -1.3141    1.4192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1032   -0.2782    0.3978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2395   -0.7404   -1.0055 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7525   -1.0197   -0.8848 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3922   -1.1444   -2.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   -0.9611   -2.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -0.6425   -1.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2583   -1.9183   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   -0.1873    0.0897 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1587    1.0842    0.7749 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5126    0.9343    1.3668 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6650    1.3888    0.5479 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4140    2.5584   -0.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1093    3.2634   -0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9506    2.2971   -0.0823 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3379    0.0375   -0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447   -2.2375   -0.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    0.0511    0.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    1.1799    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600    1.3957    2.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    2.2388    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200    3.4287    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    4.5638   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    5.8027   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330    4.5676   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2107    5.7344   -1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    3.4492   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    2.2034   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450    1.2230    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5983    2.6907    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2748    1.1440   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -0.4748   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590   -0.5605   -2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -1.7270   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744   -3.1135   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976   -0.9446    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544   -2.4904    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -2.1232    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -3.4020   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448   -5.3772   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994   -4.1910    3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268   -4.8022    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -5.7185    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -3.6099    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667   -3.9183   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166   -4.6150    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -2.7225    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -1.7429    1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -0.7910    2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    0.5747    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -1.7168   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534    0.0570   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -1.3725   -3.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -1.0339   -3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2864    0.0698   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -2.7736   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496   -1.8065   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141   -2.1840    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494   -0.9591    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    1.2037    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683   -0.1684    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410    1.3801    2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841    0.5319    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627    1.7297    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    2.2118   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094    3.3566   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189    3.7897    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    4.0040   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838    2.0214   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    2.8825    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505    3.5039    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444    6.7127   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    5.6959    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    5.8194   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1170    5.7802   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4832    3.5244   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  0  0  0  0
 18 31  1  1  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42  2  1  0  0  0  0
 31 14  1  0  0  0  0
 42 35  1  0  0  0  0
 30 18  1  0  0  0  0
 29 24  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6 49  1  6  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  6  0  0  0
  9 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
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 17 65  1  0  0  0  0
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 19 67  1  0  0  0  0
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 21 69  1  6  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 73  1  1  0  0  0
 24 74  1  1  0  0  0
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 28 81  1  0  0  0  0
 28 82  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 36 85  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 40 89  1  0  0  0  0
 41 90  1  0  0  0  0
M  END

     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
   -6.4305    1.6210    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087    1.2032   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546    0.0100   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.7052   -1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3172   -1.6355   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -2.6021   -0.1165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7966   -2.0216    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -3.6901   -0.1429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1402   -4.8558   -0.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -4.0230    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -4.6737    2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -3.7768    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -3.7139    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -2.4394    0.8668 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3403   -1.3141    1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -0.2782    0.3978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2395   -0.7404   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525   -1.0197   -0.8848 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3922   -1.1444   -2.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   -0.9611   -2.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -0.6425   -1.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2583   -1.9183   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   -0.1873    0.0897 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1587    1.0842    0.7749 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5126    0.9343    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    1.3888    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140    2.5584   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    3.2634   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    2.2971   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    0.0375   -0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447   -2.2375   -0.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    0.0511    0.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0600    1.3957    2.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    2.2388    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200    3.4287    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    4.5638   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    5.8027   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330    4.5676   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2107    5.7344   -1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    3.4492   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    2.2034   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450    1.2230    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5983    2.6907    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2748    1.1440   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -0.4748   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590   -0.5605   -2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -1.7270   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744   -3.1135   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976   -0.9446    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544   -2.4904    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -2.1232    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -3.4020   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448   -5.3772   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994   -4.1910    3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121323D          

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M  END
> <DATABASE_ID>
NP0010473

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C2C(=C1[H])\C(=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])\C(=C([H])/C([H])([H])[C@@]1([H])O[C@]3(O[C@@]([H])([C@]([H])(C([H])=C3[H])C([H])([H])[H])C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]([H])(OC2=O)C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O6/c1-22-10-9-11-23(2)33(38)24(3)14-15-28-19-29(40-35(39)31-18-26(5)32(37)20-30(22)31)21-36(41-28)17-16-25(4)34(42-36)27-12-7-6-8-13-27/h9-11,14,16-18,20,23,25,27-29,33-34,37-38H,6-8,12-13,15,19,21H2,1-5H3/b11-9-,22-10-,24-14-/t23-,25-,28+,29-,33-,34-,36+/m0/s1

> <INCHI_KEY>
JGHHZFRACXEISZ-WMUIGDBJSA-N

> <FORMULA>
C36H48O6

> <MOLECULAR_WEIGHT>
576.774

> <EXACT_MASS>
576.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.77062553358576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2S,5S,6R,10'Z,12'Z,14'S,15'S,16'Z,19'R)-6-cyclohexyl-7',15'-dihydroxy-5,6',10',14',16'-pentamethyl-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0^{4,9}]tricosane]-4',6',8',10',12',16'-hexaen-3'-one

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
8.184750520000001

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.862868320414243

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.773376111603113

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1087224993188434

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
169.73610000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,5S,6R,10'Z,12'Z,14'S,15'S,16'Z,19'R)-6-cyclohexyl-7',15'-dihydroxy-5,6',10',14',16'-pentamethyl-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0^{4,9}]tricosane]-4',6',8',10',12',16'-hexaen-3'-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
   -6.4305    1.6210    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087    1.2032   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546    0.0100   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.7052   -1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3172   -1.6355   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -2.6021   -0.1165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7966   -2.0216    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -3.6901   -0.1429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1402   -4.8558   -0.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -4.0230    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -4.6737    2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -3.7768    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -3.7139    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -2.4394    0.8668 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3403   -1.3141    1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -0.2782    0.3978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2395   -0.7404   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525   -1.0197   -0.8848 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3922   -1.1444   -2.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   -0.9611   -2.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -0.6425   -1.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2583   -1.9183   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   -0.1873    0.0897 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1587    1.0842    0.7749 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5126    0.9343    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    1.3888    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140    2.5584   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    3.2634   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    2.2971   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    0.0375   -0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447   -2.2375   -0.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    0.0511    0.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    1.1799    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600    1.3957    2.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    2.2388    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200    3.4287    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    4.5638   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    5.8027   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330    4.5676   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2107    5.7344   -1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    3.4492   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    2.2034   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450    1.2230    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5983    2.6907    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2748    1.1440   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -0.4748   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590   -0.5605   -2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -1.7270   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744   -3.1135   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976   -0.9446    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544   -2.4904    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -2.1232    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -3.4020   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448   -5.3772   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994   -4.1910    3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268   -4.8022    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -5.7185    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -3.6099    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667   -3.9183   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166   -4.6150    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -2.7225    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -1.7429    1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -0.7910    2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    0.5747    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -1.7168   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534    0.0570   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -1.3725   -3.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -1.0339   -3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2864    0.0698   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -2.7736   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496   -1.8065   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141   -2.1840    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494   -0.9591    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    1.2037    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683   -0.1684    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410    1.3801    2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841    0.5319    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627    1.7297    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    2.2118   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094    3.3566   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189    3.7897    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    4.0040   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838    2.0214   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    2.8825    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505    3.5039    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444    6.7127   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    5.6959    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    5.8194   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1170    5.7802   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4832    3.5244   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 23 30  1  0
 18 31  1  1
 16 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42  2  1  0
 31 14  1  0
 42 35  1  0
 30 18  1  0
 29 24  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  6 49  1  6
  7 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  6
  9 54  1  0
 11 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  1
 15 62  1  0
 15 63  1  0
 16 64  1  1
 17 65  1  0
 17 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  6
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  1
 24 74  1  1
 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 36 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 40 89  1  0
 41 90  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.431   1.621   0.443  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.109   1.203  -0.270  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.155   0.010  -0.856  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.181  -0.705  -1.580  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.317  -1.636  -1.211  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.588  -2.602  -0.117  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.797  -2.022   1.230  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.545  -3.690  -0.143  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.140  -4.856  -0.700  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.069  -4.023   1.201  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.047  -4.674   2.134  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.859  -3.777   1.588  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.277  -3.714   0.672  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.119  -2.439   0.867  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.340  -1.314   1.419  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.103  -0.278   0.398  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.240  -0.740  -1.006  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.753  -1.020  -0.885  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.392  -1.144  -2.219  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.708  -0.961  -2.271  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.517  -0.643  -1.039  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.258  -1.918  -0.612  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.664  -0.187   0.090  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.159   1.084   0.775  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.513   0.934   1.367  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.665   1.389   0.548  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.414   2.558  -0.345  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.109   3.263  -0.039  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.951   2.297  -0.082  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.338   0.038  -0.231  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.845  -2.237  -0.252  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.424   0.051   0.652  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.073   1.180   1.076  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.060   1.396   2.387  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.806   2.239   0.352  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.020   3.429   0.335  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.500   4.564  -0.261  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.635   5.803  -0.264  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.733   4.568  -0.841  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.211   5.734  -1.448  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.472   3.449  -0.820  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.059   2.203  -0.221  0.00  0.00           C+0
HETATM   43  H   UNK     0      -6.445   1.223   1.454  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.598   2.691   0.338  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.275   1.144  -0.093  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.191  -0.475  -0.821  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.059  -0.561  -2.698  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.370  -1.727  -1.726  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.574  -3.114  -0.375  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.998  -0.945   1.154  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.654  -2.490   1.784  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.935  -2.123   1.917  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.791  -3.402  -0.876  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.445  -5.377  -1.142  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.099  -4.191   3.113  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.027  -4.802   1.680  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.667  -5.718   2.337  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.667  -3.610   2.665  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.067  -3.918  -0.391  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.917  -4.615   0.960  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.866  -2.723   1.676  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.567  -1.743   1.914  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.873  -0.791   2.257  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.646   0.575   0.507  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.202  -1.717  -1.255  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.053   0.057  -1.722  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.852  -1.373  -3.130  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.244  -1.034  -3.199  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.286   0.070  -1.352  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.957  -2.774  -1.253  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.350  -1.807  -0.676  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.014  -2.184   0.440  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.649  -0.959   0.917  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.437   1.204   1.640  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.668  -0.168   1.561  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.541   1.380   2.393  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.184   0.532   0.024  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.463   1.730   1.279  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.371   2.212  -1.396  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.209   3.357  -0.261  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.119   3.790   0.922  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.948   4.004  -0.869  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.784   2.021  -1.164  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.042   2.882   0.192  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.050   3.504   0.827  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.244   6.713  -0.152  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.855   5.696   0.493  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.155   5.819  -1.260  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.117   5.780  -1.887  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.483   3.524  -1.277  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   42                                                  
CONECT    3    2    4   46                                                  
CONECT    4    3    5   47                                                  
CONECT    5    4    6   48                                                  
CONECT    6    5    7    8   49                                             
CONECT    7    6   50   51   52                                             
CONECT    8    6    9   10   53                                             
CONECT    9    8   54                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10   55   56   57                                             
CONECT   12   10   13   58                                                  
CONECT   13   12   14   59   60                                             
CONECT   14   13   15   31   61                                             
CONECT   15   14   16   62   63                                             
CONECT   16   15   17   32   64                                             
CONECT   17   16   18   65   66                                             
CONECT   18   17   19   31   30                                             
CONECT   19   18   20   67                                                  
CONECT   20   19   21   68                                                  
CONECT   21   20   22   23   69                                             
CONECT   22   21   70   71   72                                             
CONECT   23   21   24   30   73                                             
CONECT   24   23   25   29   74                                             
CONECT   25   24   26   75   76                                             
CONECT   26   25   27   77   78                                             
CONECT   27   26   28   79   80                                             
CONECT   28   27   29   81   82                                             
CONECT   29   28   24   83   84                                             
CONECT   30   23   18                                                       
CONECT   31   18   14                                                       
CONECT   32   16   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   42                                                  
CONECT   36   35   37   85                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   86   87   88                                             
CONECT   39   37   40   41                                                  
CONECT   40   39   89                                                       
CONECT   41   39   42   90                                                  
CONECT   42   41    2   35                                                  
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   36                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  188    0
END

RDKit          3D

90 94  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₄₈O₆

Average Mass

576.7740 Da

Monoisotopic Mass

576.34509 Da

IUPAC Name

(1'S,2S,5S,6R,10'Z,12'Z,14'S,15'S,16'Z,19'R)-6-cyclohexyl-7',15'-dihydroxy-5,6',10',14',16'-pentamethyl-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0^{4,9}]tricosane]-4',6',8',10',12',16'-hexaen-3'-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1C=C[C@]2(C[C@@H]3C[C@@H](C\C=C(C)/[C@@H](O)[C@@H](C)\C=C/C=C(C)\C4=CC(O)=C(C)C=C4C(=O)O3)O2)O[C@@H]1C1CCCCC1

InChI Identifier

InChI=1S/C36H48O6/c1-22-10-9-11-23(2)33(38)24(3)14-15-28-19-29(40-35(39)31-18-26(5)32(37)20-30(22)31)21-36(41-28)17-16-25(4)34(42-36)27-12-7-6-8-13-27/h9-11,14,16-18,20,23,25,27-29,33-34,37-38H,6-8,12-13,15,19,21H2,1-5H3/b11-9-,22-10-,24-14-/t23-,25-,28+,29-,33-,34-,36+/m0/s1

InChI Key

JGHHZFRACXEISZ-WMUIGDBJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	22083924
Streptomyces avermitilis	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.64	ALOGPS
logP	8.18	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	8.77	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	169.74 m³·mol⁻¹	ChemAxon
Polarizability	65.77 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010850

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441148

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586108

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Doramectin congener 2 (NP0010473)

MOL for NP0010473 (Doramectin congener 2)

3D MOL for NP0010473 (Doramectin congener 2)

3D SDF for NP0010473 (Doramectin congener 2)

3D-SDF for NP0010473 (Doramectin congener 2)

PDB for NP0010473 (Doramectin congener 2)

3D PDB for NP0010473 (Doramectin congener 2)

SMILES for NP0010473 (Doramectin congener 2)

INCHI for NP0010473 (Doramectin congener 2)

Structure for NP0010473 (Doramectin congener 2)

3D Structure for NP0010473 (Doramectin congener 2)